(trans,trans)-4-Pentyl-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexane)

Base Information

• Chemical Name: (trans,trans)-4-Pentyl-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexane)
• CAS No.: 137644-54-3
• Molecular Formula: C₂₃H₃₃F₃
• Molecular Weight: 366.51
• European Community (EC) Number: 604-031-6
• DSSTox Substance ID: DTXSID101145553
• Nikkaji Number: J1.534.650G,J1.799.790D,J674.481H,J2.475.246A,J2.475.247J
• Mol file: 137644-54-3.mol

Synonyms:137644-54-3;(trans,trans)-4-Pentyl-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexane);trans,trans-4'-Pentyl-4-(3,4,5-trifluorophenyl)bicyclohexyl;3,4,5- Trifluoro -1-[ trans-4'-( trans-4''-pentylcyclohexyl) -cyclohexyl ]benzene;1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;trans,trans-4'-Amyl-4-(3,4,5-trifluorophenyl)bicyclohexyl;3,4,5- Trifluoro -1-[ trans-4/'-( trans-4/'/'-pentylcyclohexyl) -cyclohexyl ]benzene;TXHFUCYJBLLNIG-UHFFFAOYSA-N;trans,trans-1-(4'-Pentylbicyclohexyl)-3,4,5-Trifluorobenzene;SCHEMBL3437353;SCHEMBL7756537;SCHEMBL7756549;SCHEMBL8027348;SCHEMBL8734616;SCHEMBL14274418;TXHFUCYJBLLNIG-VVPTUSLJSA-N;DTXSID101145553;MFCD17019208;AKOS015917871;AKOS032953587;SB66847;3,4,5-TRIFLUORO-1-[TRANS-4'-(TRANS-4''-PENTYLCYCLOHEXYL)-CYCLOHEXYL]BENZENE;DS-19547;CS-0061482;P2319;W16931;A922200;J-511106;(1S,1'R,4R,4'R)-4-PENTYL-4'-(3,4,5-TRIFLUOROPHENYL)-1,1'-BI(CYCLOHEXANE);3,4,5- Trifluoro -1-[ trans-4-( trans-4-pentylcyclohexyl) -cyclohexyl ]benzene

Chemical Property of (trans,trans)-4-Pentyl-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexane)

Chemical Property:

• Appearance/Colour: cream
• Melting Point: 85.0 to 89.0 °C
• Refractive Index: 1.534 (80℃)
• Boiling Point: 410.2 °C at 760 mmHg
• Flash Point: 234.1 °C
• PSA: 0.00000
• Density: 1.045 g/cm³
• LogP: 7.76440
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Toluene
• XLogP3: 9.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 366.25343554
• Heavy Atom Count: 26
• Complexity: 384

Purity/Quality:

97% ^*data from raw suppliers

trans,trans-4'-Pentyl-4-(3,4,5-trifluorophenyl)bicyclohexyl >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC1CCC(CC1)C2CCC(CC2)C3=CC(=C(C(=C3)F)F)F

Technology Process of (trans,trans)-4-Pentyl-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexane)

There total 4 articles about (trans,trans)-4-Pentyl-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexane) which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

cis-4-bromo-trans-4'-pentyl-1,1'-bi(cyclohexyl) (149715-70-8) + 3,4,5-trifluorophenylmagnesium bromide (156006-28-9) → trans-4-pentyl-trans-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexyl) (137644-54-3) + trans-4-pentyl-cis-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexyl) (137644-54-3)

Guidance literature:

With iron(III) chloride; o-phenylenebis(diphenylphosphine); zinc(II) chloride; In tetrahydrofuran; at 0 - 60 ℃; optical yield given as %de; Inert atmosphere;

DOI:10.1039/b820879d

Reference yield:

cis-4-bromo-trans-4'-pentyl-1,1'-bi(cyclohexyl) (149715-70-8) + 3,4,5-trifluorophenylmagnesium bromide (156006-28-9) → trans-4-pentyl-trans-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexyl) (137644-54-3) + trans-4-pentyl-cis-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexyl) (137644-54-3)

Guidance literature:

With iron(III) chloride; o-phenylenebis(diphenylphosphine); zinc(II) chloride; In tetrahydrofuran; at 0 - 60 ℃; optical yield given as %de; Inert atmosphere;

DOI:10.1039/b820879d

Reference yield:

4'-Bromo-4-pentyl-bicyclohexyl (149715-70-8) + 3,4,5-trifluoro-1-bromobenzene (138526-69-9) → 4'-Pentyl-4-(3,4,5-trifluoro-phenyl)-bicyclohexyl (137644-54-3)

Guidance literature:

With lithium; zinc dibromide; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; Multistep reaction; 1.) toluene, THF, sonication, 2.) THF, r.t.;

DOI:10.1080/10587259508038680

upstream raw materials:

4'-Bromo-4-pentyl-bicyclohexyl

3,4,5-trifluoro-1-bromobenzene

cis-4-bromo-trans-4'-pentyl-1,1'-bi(cyclohexyl)

3,4,5-trifluorophenylmagnesium bromide

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